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Compile Data Set for Download or QSAR

Found 374 hits of ki data for polymerid = 7016   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50412684
PNG
(CHEMBL467451)
Show SMILES CCCCCCCCCCS(=O)(=O)CC(O)(O)C(F)(F)F
Show InChI InChI=1S/C13H25F3O4S/c1-2-3-4-5-6-7-8-9-10-21(19,20)11-12(17,18)13(14,15)16/h17-18H,2-11H2,1H3
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0.302n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of human carboxylesterase 1 after 24 hrs


Citation and Details
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50412686
PNG
(CHEMBL467450)
Show SMILES CCCCCCCCCCCCS(=O)(=O)CC(O)(O)C(F)(F)F
Show InChI InChI=1S/C15H29F3O4S/c1-2-3-4-5-6-7-8-9-10-11-12-23(21,22)13-14(19,20)15(16,17)18/h19-20H,2-13H2,1H3
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0.398n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of human carboxylesterase 1 after 24 hrs


Citation and Details
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50412687
PNG
(CHEMBL463556)
Show SMILES CCCCCCCCCCCCS(=O)CC(O)(O)C(F)(F)F
Show InChI InChI=1S/C15H29F3O3S/c1-2-3-4-5-6-7-8-9-10-11-12-22(21)13-14(19,20)15(16,17)18/h19-20H,2-13H2,1H3
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0.398n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of human carboxylesterase 1 after 24 hrs


Citation and Details
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50412685
PNG
(CHEMBL464002)
Show SMILES CCCCCCCCCCS(=O)CC(O)(O)C(F)(F)F
Show InChI InChI=1S/C13H25F3O3S/c1-2-3-4-5-6-7-8-9-10-20(19)11-12(17,18)13(14,15)16/h17-18H,2-11H2,1H3
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0.501n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of human carboxylesterase 1 after 24 hrs


Citation and Details
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50412692
PNG
(CHEMBL460807)
Show SMILES CCCCCCCCS(=O)(=O)CC(O)(O)C(F)(F)F
Show InChI InChI=1S/C11H21F3O4S/c1-2-3-4-5-6-7-8-19(17,18)9-10(15,16)11(12,13)14/h15-16H,2-9H2,1H3
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0.603n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of human carboxylesterase 1 after 24 hrs


Citation and Details
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50412693
PNG
(CHEMBL460806)
Show SMILES CCCCCCCCS(=O)CC(O)(O)C(F)(F)F
Show InChI InChI=1S/C11H21F3O3S/c1-2-3-4-5-6-7-8-18(17)9-10(15,16)11(12,13)14/h15-16H,2-9H2,1H3
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0.603n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of human carboxylesterase 1 after 24 hrs


Citation and Details
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50412691
PNG
(CHEMBL449775)
Show SMILES CCCCCCS(=O)(=O)CC(O)(O)C(F)(F)F
Show InChI InChI=1S/C9H17F3O4S/c1-2-3-4-5-6-17(15,16)7-8(13,14)9(10,11)12/h13-14H,2-7H2,1H3
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0.708n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of human carboxylesterase 1 after 24 hrs


Citation and Details
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50350329
PNG
(CHEMBL1812859)
Show SMILES CCCCCCCCC(=O)C(=O)CCCCCCCC
Show InChI InChI=1S/C18H34O2/c1-3-5-7-9-11-13-15-17(19)18(20)16-14-12-10-8-6-4-2/h3-16H2,1-2H3
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0.840n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human liver carboxylesterase1 using o-nitrophenyl acetate as substrate after 5 mins by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50412690
PNG
(CHEMBL449475)
Show SMILES CCCCCCOCC(O)(O)C(F)(F)F
Show InChI InChI=1S/C9H17F3O3/c1-2-3-4-5-6-15-7-8(13,14)9(10,11)12/h13-14H,2-7H2,1H3
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1n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of human carboxylesterase 1 after 24 hrs


Citation and Details
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM22859
PNG
(1,2-Dione-Based Compound, 16 | 1,2-dihydroaceanthr...)
Show SMILES O=c1c2cccc3cc4ccccc4c(c23)c1=O
Show InChI InChI=1S/C16H8O2/c17-15-12-7-3-5-10-8-9-4-1-2-6-11(9)14(13(10)12)16(15)18/h1-8H
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1.5 -12.0n/an/an/an/an/a7.425



St. Jude Research Hospital



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


Citation and Details
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50350326
PNG
(CHEMBL1812864)
Show SMILES CCCCCCC(=O)C(=O)c1ccccc1
Show InChI InChI=1S/C14H18O2/c1-2-3-4-8-11-13(15)14(16)12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3
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2.19n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human liver carboxylesterase1 using o-nitrophenyl acetate as substrate after 5 mins by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50171925
PNG
(1,2-Bis-(4-bromo-thiophen-2-yl)-ethane-1,2-dione |...)
Show SMILES Brc1csc(c1)C(=O)C(=O)c1cc(Br)cs1
Show InChI InChI=1S/C10H4Br2O2S2/c11-5-1-7(15-3-5)9(13)10(14)8-2-6(12)4-16-8/h1-4H
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2.20n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition constant against human liver carboxylesterase (hCE1) expressed in Sf21 cells using 3 mM o-NPA


Citation and Details
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50371959
PNG
(CHEMBL86668)
Show SMILES CCCCCCCCCCC(=O)C(F)(F)F
Show InChI InChI=1S/C12H21F3O/c1-2-3-4-5-6-7-8-9-10-11(16)12(13,14)15/h2-10H2,1H3
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2.29n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of human carboxylesterase 1 after 24 hrs


Citation and Details
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM22857
PNG
(1,2-Dione-Based Compound, 14 | 9,10-dihydrophenant...)
Show SMILES O=C1C(=O)c2ccccc2-c2ccccc12
Show InChI InChI=1S/C14H8O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8H
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2.5 -11.7n/an/an/an/an/a7.425



St. Jude Research Hospital



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


Citation and Details
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM22857
PNG
(1,2-Dione-Based Compound, 14 | 9,10-dihydrophenant...)
Show SMILES O=C1C(=O)c2ccccc2-c2ccccc12
Show InChI InChI=1S/C14H8O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8H
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2.5n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human CE1 using o-NPA as substrate by spectrophotometric assay


Citation and Details
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50350321
PNG
(CHEMBL1812856)
Show SMILES CCCCCC(=O)C(=O)CCCCC
Show InChI InChI=1S/C12H22O2/c1-3-5-7-9-11(13)12(14)10-8-6-4-2/h3-10H2,1-2H3
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3n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human liver carboxylesterase1 using o-nitrophenyl acetate as substrate after 5 mins by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50412694
PNG
(CHEMBL460808)
Show SMILES CCCCCCS(=O)CC(O)(O)C(F)(F)F
Show InChI InChI=1S/C9H17F3O3S/c1-2-3-4-5-6-16(15)7-8(13,14)9(10,11)12/h13-14H,2-7H2,1H3
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3.31n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of human carboxylesterase 1 after 24 hrs


Citation and Details
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50371969
PNG
(CHEMBL270374)
Show SMILES CCCCCCCCCCSCC(=O)C(F)(F)F
Show InChI InChI=1S/C13H23F3OS/c1-2-3-4-5-6-7-8-9-10-18-11-12(17)13(14,15)16/h2-11H2,1H3
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3.98n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of human carboxylesterase 1 after 24 hrs


Citation and Details
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50371970
PNG
(CHEMBL89506)
Show SMILES CCCCCCCCSCC(=O)C(F)(F)F
Show InChI InChI=1S/C11H19F3OS/c1-2-3-4-5-6-7-8-16-9-10(15)11(12,13)14/h2-9H2,1H3
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4.17n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of human carboxylesterase 1 after 24 hrs


Citation and Details
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50350327
PNG
(CHEMBL1812857)
Show SMILES CCCCCCC(=O)C(=O)CCCCCC
Show InChI InChI=1S/C14H26O2/c1-3-5-7-9-11-13(15)14(16)12-10-8-6-4-2/h3-12H2,1-2H3
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4.80n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human CE1 using o-NPA as substrate by spectrophotometric assay


Citation and Details
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50350327
PNG
(CHEMBL1812857)
Show SMILES CCCCCCC(=O)C(=O)CCCCCC
Show InChI InChI=1S/C14H26O2/c1-3-5-7-9-11-13(15)14(16)12-10-8-6-4-2/h3-12H2,1-2H3
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4.80n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human liver carboxylesterase1 using o-nitrophenyl acetate as substrate after 5 mins by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM22850
PNG
(1,2-Dione-Based Compound, 7 | 1,2-dicyclohexyletha...)
Show SMILES O=C(C1CCCCC1)C(=O)C1CCCCC1
Show InChI InChI=1S/C14H22O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h11-12H,1-10H2
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5n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human liver carboxylesterase1 using o-nitrophenyl acetate as substrate after 5 mins by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50371971
PNG
(CHEMBL440542)
Show SMILES CCCCCCSCC(=O)C(F)(F)F
Show InChI InChI=1S/C9H15F3OS/c1-2-3-4-5-6-14-7-8(13)9(10,11)12/h2-7H2,1H3
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5.25n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of human carboxylesterase 1 after 24 hrs


Citation and Details
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50371973
PNG
(CHEMBL402615)
Show SMILES CCCCSCC(=O)C(F)(F)F
Show InChI InChI=1S/C7H11F3OS/c1-2-3-4-12-5-6(11)7(8,9)10/h2-5H2,1H3
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5.37n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of human carboxylesterase 1 after 24 hrs


Citation and Details
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50412688
PNG
(CHEMBL510996)
Show SMILES OC(O)(CSCCc1ccccc1)C(F)(F)F
Show InChI InChI=1S/C11H13F3O2S/c12-11(13,14)10(15,16)8-17-7-6-9-4-2-1-3-5-9/h1-5,15-16H,6-8H2
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6.03n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of human carboxylesterase 1 after 24 hrs


Citation and Details
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50412689
PNG
(CHEMBL460809)
Show SMILES FC(F)(F)C(=O)CSCCc1ccccc1
Show InChI InChI=1S/C11H11F3OS/c12-11(13,14)10(15)8-16-7-6-9-4-2-1-3-5-9/h1-5H,6-8H2
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6.46n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of human carboxylesterase 1 after 24 hrs


Citation and Details
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50350325
PNG
(CHEMBL1812863)
Show SMILES CCCCCC(=O)C(=O)c1ccccc1
Show InChI InChI=1S/C13H16O2/c1-2-3-5-10-12(14)13(15)11-8-6-4-7-9-11/h4,6-9H,2-3,5,10H2,1H3
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6.65n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human liver carboxylesterase1 using o-nitrophenyl acetate as substrate after 5 mins by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50350325
PNG
(CHEMBL1812863)
Show SMILES CCCCCC(=O)C(=O)c1ccccc1
Show InChI InChI=1S/C13H16O2/c1-2-3-5-10-12(14)13(15)11-8-6-4-7-9-11/h4,6-9H,2-3,5,10H2,1H3
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6.70n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human CE1 using o-NPA as substrate by spectrophotometric assay


Citation and Details
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50171928
PNG
(1,2-Bis-(5-bromo-thiophen-2-yl)-ethane-1,2-dione |...)
Show SMILES Brc1ccc(s1)C(=O)C(=O)c1ccc(Br)s1
Show InChI InChI=1S/C10H4Br2O2S2/c11-7-3-1-5(15-7)9(13)10(14)6-2-4-8(12)16-6/h1-4H
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7n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition constant against human liver carboxylesterase (hCE1) expressed in Sf21 cells using 3 mM o-NPA


Citation and Details
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50371972
PNG
(CHEMBL270375)
Show SMILES CCCCCCCCCCCCSCC(=O)C(F)(F)F
Show InChI InChI=1S/C15H27F3OS/c1-2-3-4-5-6-7-8-9-10-11-12-20-13-14(19)15(16,17)18/h2-13H2,1H3
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7.41n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of human carboxylesterase 1 after 24 hrs


Citation and Details
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50350328
PNG
(CHEMBL1812858)
Show SMILES CCCCCCCC(=O)C(=O)CCCCCCC
Show InChI InChI=1S/C16H30O2/c1-3-5-7-9-11-13-15(17)16(18)14-12-10-8-6-4-2/h3-14H2,1-2H3
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7.60n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human liver carboxylesterase1 using o-nitrophenyl acetate as substrate after 5 mins by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50350328
PNG
(CHEMBL1812858)
Show SMILES CCCCCCCC(=O)C(=O)CCCCCCC
Show InChI InChI=1S/C16H30O2/c1-3-5-7-9-11-13-15(17)16(18)14-12-10-8-6-4-2/h3-14H2,1-2H3
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7.60n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human CE1 using o-NPA as substrate by spectrophotometric assay


Citation and Details
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM22759
PNG
(1-[4-(2-oxo-2-phenylacetyl)phenyl]-2-phenylethane-...)
Show SMILES O=C(C(=O)c1ccc(cc1)C(=O)C(=O)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C22H14O4/c23-19(15-7-3-1-4-8-15)21(25)17-11-13-18(14-12-17)22(26)20(24)16-9-5-2-6-10-16/h1-14H
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7.94n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of human carboxylesterase 1


Citation and Details
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM22759
PNG
(1-[4-(2-oxo-2-phenylacetyl)phenyl]-2-phenylethane-...)
Show SMILES O=C(C(=O)c1ccc(cc1)C(=O)C(=O)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C22H14O4/c23-19(15-7-3-1-4-8-15)21(25)17-11-13-18(14-12-17)22(26)20(24)16-9-5-2-6-10-16/h1-14H
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8 -11.0n/an/an/an/an/a7.425



St. Jude Research Hospital



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


Citation and Details
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM22845
PNG
(1-{[4-({4-[(2,3-dioxo-2,3-dihydro-1H-indol-1-yl)me...)
Show SMILES O=C1N(Cc2ccc(Cc3ccc(CN4C(=O)C(=O)c5ccccc45)cc3)cc2)c2ccccc2C1=O
Show InChI InChI=1S/C31H22N2O4/c34-28-24-5-1-3-7-26(24)32(30(28)36)18-22-13-9-20(10-14-22)17-21-11-15-23(16-12-21)19-33-27-8-4-2-6-25(27)29(35)31(33)37/h1-16H,17-19H2
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8 -11.0n/an/an/an/an/a7.425



St. Jude Research Hospital



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


Citation and Details
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM22759
PNG
(1-[4-(2-oxo-2-phenylacetyl)phenyl]-2-phenylethane-...)
Show SMILES O=C(C(=O)c1ccc(cc1)C(=O)C(=O)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C22H14O4/c23-19(15-7-3-1-4-8-15)21(25)17-11-13-18(14-12-17)22(26)20(24)16-9-5-2-6-10-16/h1-14H
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8 -11.0n/an/an/an/an/a7.425



University of Mississippi



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


Citation and Details
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM22842
PNG
(1-dodecyl-2,3-dihydro-1H-indole-2,3-dione | CHEMBL...)
Show SMILES CCCCCCCCCCCCN1C(=O)C(=O)c2ccccc12
Show InChI InChI=1S/C20H29NO2/c1-2-3-4-5-6-7-8-9-10-13-16-21-18-15-12-11-14-17(18)19(22)20(21)23/h11-12,14-15H,2-10,13,16H2,1H3
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10 -10.9n/an/an/an/an/a7.425



St. Jude Research Hospital



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


Citation and Details
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM22722
PNG
(1,2-diphenylethane-1,2-dione | Benzil | CHEMBL1898...)
Show SMILES O=C(C(=O)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C14H10O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10H
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15n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human liver carboxylesterase1 using o-nitrophenyl acetate as substrate after 5 mins by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM22858
PNG
(1,2-Dione-Based Compound, 15 | 2-nitro-9,10-dihydr...)
Show SMILES [O-][N+](=O)c1ccc-2c(c1)C(=O)C(=O)c1ccccc-21
Show InChI InChI=1S/C14H7NO4/c16-13-11-4-2-1-3-9(11)10-6-5-8(15(18)19)7-12(10)14(13)17/h1-7H
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15.9 -10.6n/an/an/an/an/a7.425



St. Jude Research Hospital



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


Citation and Details
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM22843
PNG
(1-hexadecyl-2,3-dihydro-1H-indole-2,3-dione | Isat...)
Show SMILES CCCCCCCCCCCCCCCCN1C(=O)C(=O)c2ccccc12
Show InChI InChI=1S/C24H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-25-22-19-16-15-18-21(22)23(26)24(25)27/h15-16,18-19H,2-14,17,20H2,1H3
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16 -10.6n/an/an/an/an/a7.425



St. Jude Research Hospital



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


Citation and Details
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM22793
PNG
(1‐phenylindole‐2,3‐dione (Compou...)
Show SMILES O=C1N(c2ccccc2C1=O)c1ccccc1
Show InChI InChI=1S/C14H9NO2/c16-13-11-8-4-5-9-12(11)15(14(13)17)10-6-2-1-3-7-10/h1-9H
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23n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human CE1 using o-NPA as substrate by spectrophotometric assay


Citation and Details
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM22793
PNG
(1‐phenylindole‐2,3‐dione (Compou...)
Show SMILES O=C1N(c2ccccc2C1=O)c1ccccc1
Show InChI InChI=1S/C14H9NO2/c16-13-11-8-4-5-9-12(11)15(14(13)17)10-6-2-1-3-7-10/h1-9H
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23 -10.4n/an/an/an/an/a7.425



St. Jude Research Hospital



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


Citation and Details
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM22795
PNG
(1-[(4-chlorophenyl)methyl]-2,3-dihydro-1H-indole-2...)
Show SMILES Clc1ccc(CN2C(=O)C(=O)c3ccccc23)cc1
Show InChI InChI=1S/C15H10ClNO2/c16-11-7-5-10(6-8-11)9-17-13-4-2-1-3-12(13)14(18)15(17)19/h1-8H,9H2
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25 -10.4n/an/an/an/an/a7.425



St. Jude Research Hospital



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


Citation and Details
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM22795
PNG
(1-[(4-chlorophenyl)methyl]-2,3-dihydro-1H-indole-2...)
Show SMILES Clc1ccc(CN2C(=O)C(=O)c3ccccc23)cc1
Show InChI InChI=1S/C15H10ClNO2/c16-11-7-5-10(6-8-11)9-17-13-4-2-1-3-12(13)14(18)15(17)19/h1-8H,9H2
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25n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human CE1 using o-NPA as substrate by spectrophotometric assay


Citation and Details
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50350324
PNG
(CHEMBL1812862)
Show SMILES CCCCC(=O)C(=O)c1ccccc1
Show InChI InChI=1S/C12H14O2/c1-2-3-9-11(13)12(14)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3
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26n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human CE1 using o-NPA as substrate by spectrophotometric assay


Citation and Details
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50350324
PNG
(CHEMBL1812862)
Show SMILES CCCCC(=O)C(=O)c1ccccc1
Show InChI InChI=1S/C12H14O2/c1-2-3-9-11(13)12(14)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3
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26.1n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human liver carboxylesterase1 using o-nitrophenyl acetate as substrate after 5 mins by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50171925
PNG
(1,2-Bis-(4-bromo-thiophen-2-yl)-ethane-1,2-dione |...)
Show SMILES Brc1csc(c1)C(=O)C(=O)c1cc(Br)cs1
Show InChI InChI=1S/C10H4Br2O2S2/c11-5-1-7(15-3-5)9(13)10(14)8-2-6(12)4-16-8/h1-4H
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30n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition constant against human liver carboxylesterase (hCE1) expressed in Sf21 cells using 3 mM o-NPA


Citation and Details
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50171925
PNG
(1,2-Bis-(4-bromo-thiophen-2-yl)-ethane-1,2-dione |...)
Show SMILES Brc1csc(c1)C(=O)C(=O)c1cc(Br)cs1
Show InChI InChI=1S/C10H4Br2O2S2/c11-5-1-7(15-3-5)9(13)10(14)8-2-6(12)4-16-8/h1-4H
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30.2n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of human carboxylesterase 1


Citation and Details
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM22796
PNG
(1-[(3,4-dichlorophenyl)methyl]-2,3-dihydro-1H-indo...)
Show SMILES Clc1ccc(CN2C(=O)C(=O)c3ccccc23)cc1Cl
Show InChI InChI=1S/C15H9Cl2NO2/c16-11-6-5-9(7-12(11)17)8-18-13-4-2-1-3-10(13)14(19)15(18)20/h1-7H,8H2
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31 -10.2n/an/an/an/an/a7.425



St. Jude Research Hospital



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


Citation and Details
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM22853
PNG
(1,2-Dione-Based Compound, 10 | 1,2-dihydroacenapht...)
Show SMILES O=c1c2cccc3cccc(c23)c1=O
Show InChI InChI=1S/C12H6O2/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(11)14/h1-6H
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31n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human CE1 using o-NPA as substrate by spectrophotometric assay


Citation and Details
More data for this
Ligand-Target Pair
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